1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(morpholin-4-yl)butan-1-one

• ChemBase编号: 747129
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C(N1CCOCC1)CC)CC2)N(C)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C)N1CCOCC1
• InChI: InChI=1S/C19H32N6O2/c1-6-16(24-9-11-27-12-10-24)18(26)25-8-7-14-15(13-25)20-19(23(4)5)21-17(14)22(2)3/h16H,6-13H2,1-5H3
• InChIKey: VFMKYYXYLNRVET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(morpholin-4-yl)butan-1-one
• 别名: N,N,N',N'-tetramethyl-7-(2-morpholin-4-ylbutanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.35719398
• LogD (pH = 7.4): 1.5582078
• Log P: 1.5930029
• 摩尔折射率: 108.9617 cm^3
• 极化性: 40.418667 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.86
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5